MMsINC Database Search


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MMsINC code: MMs01046660

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₄

SMILES:

Clc1cc(NC(=O)N2CC(Oc3c2cc(cc3)C)C)c(OC)cc1OC

InChI:

InChI=1/C19H21ClN2O4/c1-11-5-6-16-15(7-11)22(10-12(2)26-16)19(23)21-14-8-13(20)17(24-3)9-18(14)25-4/h5-9,12H,10H2,1-4H3,(H,21,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.892 kcal/mol

Physical Properties
Molecular Weight: 376.84 g/mol	logS: -4.98146	SlogP: 4.48502	Reactive groups: 0

Topological Properties
Globularity: 0.0167919	Sterimol/B1: 2.25076	Sterimol/B2: 2.79575	Sterimol/B3: 3.13619
Sterimol/B4: 9.78716	Sterimol/L: 16.7292

Surface and Volume Properties
Accessible surface: 626.881	Positive charged surface: 422.821	Negative charged surface: 204.06	Volume: 342.125
Hydrophobic surface: 562.505	Hydrophilic surface: 64.376

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.